2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile

C12H5F6N3O2 — CID 168542112

IUPAC2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H5F6N3O2/c13-11(14,15)22-9-2-1-8(21-6-7(4-19)5-20)3-10(9)23-12(16,17)18/h1-3,6,21H
InChIKeySLCGMXZWLWBFFY-UHFFFAOYSA-N
MW337.18 g/mol
LogP3.83
Rot. Bonds4

About 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile

2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile (PubChem CID 168542112) has the molecular formula C12H5F6N3O2 and a molecular weight of 337.18 g/mol. Its IUPAC name is 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
PubChem CID168542112
Molecular FormulaC12H5F6N3O2
Molecular Weight337.18 g/mol
Exact Mass337.03
IUPAC Name2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1
InChIInChI=1S/C12H5F6N3O2/c13-11(14,15)22-9-2-1-8(21-6-7(4-19)5-20)3-10(9)23-12(16,17)18/h1-3,6,21H
InChIKeySLCGMXZWLWBFFY-UHFFFAOYSA-N
XLogP3.83
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[[3-hydroxy-4-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168542994
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
CID 168545200
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
2-[[2-fluoro-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168545319
2-[[3-fluoro-4-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168543016
2-[[4-(trifluoromethoxy)-2-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168543634
2-[(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)methylidene]propanedinitrile
CID 168541781
2-[[4-(2,2,2-trifluoroethoxymethyl)anilino]methylidene]propanedinitrile
CID 168543950
2-[(3-tert-butylanilino)methylidene]propanedinitrile
CID 168541424
2-[[4-(3-bromophenoxy)-3-fluoroanilino]methylidene]propanedinitrile
CID 168542394

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile (CID 168542112) is 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(OC(F)(F)F)c(OC(F)(F)F)c1.
What is the InChIKey of 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile?
The InChIKey is SLCGMXZWLWBFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5F6N3O2/c13-11(14,15)22-9-2-1-8(21-6-7(4-19)5-20)3-10(9)23-12(16,17)18/h1-3,6,21H.
What are the key properties of 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile?
2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile has a molecular weight of 337.18 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-bis(trifluoromethoxy)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168542112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).